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Proposing Institution

Departement Chemie und Biochemie,, Universität Bern
Project Manager

Prof. Ulrich Aschauer
Freiestraße 3
CH-3012 bern
Defects are always present in real materials and affect or enable functionality. This projectaims to determine by density functional theory (DFT) based electronic structure calculations,the role defects such as bulk point defects and surface point and extended defects have on thefunctional properties. We will investigate methodological aspects such as the application of anovel self-consistent on-the-fly procedure to determine Hubbard U to account for stronglycorrelated transition metal d orbitals using the DFT+U method and apply it to defect-inducedmagnetic or ferroelectric functionality in strained perovskite thin films. We will however alsoinvestigate Li ion battery materials under operating conditions, compute experimentallyaccessible spectroscopic data and study the effect of surface reconstruction and dissolution onthe surface chemistry of photocatalytic materials. These calculations are very relevant toexperiment and all this work is carried out in close collaboration with experiment. Obtainingcomputational results on a timescale compatible with these experiments can however bechallenging, especially since the materials we investigate are computationally expensive. Forthis reason, a successful collaboration with experiment requires access to large computationalresources under the PRACE Tier-0 umbrella.

Impressum, Conny Wendler